3-(4-fluorophenyl)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-3-(4-fluorophenyl)-1-hydroxy-1-phenylpropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C62H80F2O4 — CID 162148875

About 3-(4-fluorophenyl)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-3-(4-fluorophenyl)-1-hydroxy-1-phenylpropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

3-(4-fluorophenyl)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-3-(4-fluorophenyl)-1-hydroxy-1-phenylpropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 162148875) has the molecular formula C62H80F2O4 and a molecular weight of 927.31 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-3-(4-fluorophenyl)-1-hydroxy-1-phenylpropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-3-(4-fluorophenyl)-1-hydroxy-1-phenylpropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 162148875
• Molecular Formula: C62H80F2O4
• Molecular Weight: 927.31 g/mol
• Exact Mass: 926.60
• IUPAC Name: 3-(4-fluorophenyl)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-3-(4-fluorophenyl)-1-hydroxy-1-phenylpropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CCc1ccc(F)cc1.C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@](O)(CCc1ccc(F)cc1)c1ccccc1
• InChI: InChI=1S/C34H43FO2.C28H37FO2/c1-32-19-17-27(36)22-25(32)10-13-28-29-14-15-31(33(29,2)20-18-30(28)32)34(37,24-6-4-3-5-7-24)21-16-23-8-11-26(35)12-9-23;1-27-15-13-21(30)17-19(27)6-9-22-23-10-11-25(28(23,2)16-14-24(22)27)26(31)12-5-18-3-7-20(29)8-4-18/h3-12,27-31,36-37H,13-22H2,1-2H3;3-4,6-8,21-25,30H,5,9-17H2,1-2H3/t27-,28-,29-,30-,31-,32-,33-,34-;21-,22-,23-,24-,25+,27-,28-/m00/s1
• InChIKey: ZKXSBPGMWBFPEW-YWIQCTHVSA-N
• XLogP: 13.85
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.31
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-3-(4-fluorophenyl)-1-hydroxy-1-phenylpropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 3-(4-fluorophenyl)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-3-(4-fluorophenyl)-1-hydroxy-1-phenylpropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 162148875) is 3-(4-fluorophenyl)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-3-(4-fluorophenyl)-1-hydroxy-1-phenylpropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 3-(4-fluorophenyl)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-3-(4-fluorophenyl)-1-hydroxy-1-phenylpropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 3-(4-fluorophenyl)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-3-(4-fluorophenyl)-1-hydroxy-1-phenylpropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CCc1ccc(F)cc1.C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@](O)(CCc1ccc(F)cc1)c1ccccc1.

What is the InChIKey of 3-(4-fluorophenyl)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-3-(4-fluorophenyl)-1-hydroxy-1-phenylpropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is ZKXSBPGMWBFPEW-YWIQCTHVSA-N. The full InChI is InChI=1S/C34H43FO2.C28H37FO2/c1-32-19-17-27(36)22-25(32)10-13-28-29-14-15-31(33(29,2)20-18-30(28)32)34(37,24-6-4-3-5-7-24)21-16-23-8-11-26(35)12-9-23;1-27-15-13-21(30)17-19(27)6-9-22-23-10-11-25(28(23,2)16-14-24(22)27)26(31)12-5-18-3-7-20(29)8-4-18/h3-12,27-31,36-37H,13-22H2,1-2H3;3-4,6-8,21-25,30H,5,9-17H2,1-2H3/t27-,28-,29-,30-,31-,32-,33-,34-;21-,22-,23-,24-,25+,27-,28-/m00/s1.

What are the key properties of 3-(4-fluorophenyl)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-3-(4-fluorophenyl)-1-hydroxy-1-phenylpropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

3-(4-fluorophenyl)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-3-(4-fluorophenyl)-1-hydroxy-1-phenylpropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 927.31 g/mol, XLogP of 13.85, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one;(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-3-(4-fluorophenyl)-1-hydroxy-1-phenylpropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 162148875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).